1-[[(5S)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-2-one

C23H34N4O3 — CID 25001078

IUPAC1-[[(5S)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-2-one
SMILESCC(C)Oc1ccccc1N1CCN(C[C@@H]2CC(CN3CCCCC3=O)=NO2)CC1
InChIInChI=1S/C23H34N4O3/c1-18(2)29-22-8-4-3-7-21(22)26-13-11-25(12-14-26)17-20-15-19(24-30-20)16-27-10-6-5-9-23(27)28/h3-4,7-8,18,20H,5-6,9-17H2,1-2H3/t20-/m0/s1
InChIKeyLJTAXDQCGDWIMS-FQEVSTJZSA-N
MW414.55 g/mol
LogP2.75
Rot. Bonds7

About 1-[[(5S)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-2-one

1-[[(5S)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-2-one (PubChem CID 25001078) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-[[(5S)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[[(5S)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-2-one
PubChem CID25001078
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Name1-[[(5S)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-2-one
SMILESCC(C)Oc1ccccc1N1CCN(C[C@@H]2CC(CN3CCCCC3=O)=NO2)CC1
InChIInChI=1S/C23H34N4O3/c1-18(2)29-22-8-4-3-7-21(22)26-13-11-25(12-14-26)17-20-15-19(24-30-20)16-27-10-6-5-9-23(27)28/h3-4,7-8,18,20H,5-6,9-17H2,1-2H3/t20-/m0/s1
InChIKeyLJTAXDQCGDWIMS-FQEVSTJZSA-N
XLogP2.75
TPSA57.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[(5S)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-2-one?
The IUPAC name of 1-[[(5S)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-2-one (CID 25001078) is 1-[[(5S)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-2-one.
What is the SMILES notation for 1-[[(5S)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-2-one?
The canonical SMILES for 1-[[(5S)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-2-one is CC(C)Oc1ccccc1N1CCN(C[C@@H]2CC(CN3CCCCC3=O)=NO2)CC1.
What is the InChIKey of 1-[[(5S)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-2-one?
The InChIKey is LJTAXDQCGDWIMS-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-18(2)29-22-8-4-3-7-21(22)26-13-11-25(12-14-26)17-20-15-19(24-30-20)16-27-10-6-5-9-23(27)28/h3-4,7-8,18,20H,5-6,9-17H2,1-2H3/t20-/m0/s1.
What are the key properties of 1-[[(5S)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-2-one?
1-[[(5S)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-2-one has a molecular weight of 414.55 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5S)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-2-one is sourced from PubChem (CID 25001078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).